3-[(2E)-2-[(E)-3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-propyl-8-sulfobenzo[e]indol-3-yl]propane-1-sulfonate

C42H48N2O14S4 — CID 171764910

About 3-[(2E)-2-[(E)-3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-propyl-8-sulfobenzo[e]indol-3-yl]propane-1-sulfonate

3-[(2E)-2-[(E)-3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-propyl-8-sulfobenzo[e]indol-3-yl]propane-1-sulfonate (PubChem CID 171764910) has the molecular formula C42H48N2O14S4 and a molecular weight of 933.11 g/mol. Its IUPAC name is 3-[(2E)-2-[(E)-3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-propyl-8-sulfobenzo[e]indol-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[(2E)-2-[(E)-3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-propyl-8-sulfobenzo[e]indol-3-yl]propane-1-sulfonate
• PubChem CID: 171764910
• Molecular Formula: C42H48N2O14S4
• Molecular Weight: 933.11 g/mol
• Exact Mass: 932.20
• IUPAC Name: 3-[(2E)-2-[(E)-3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-propyl-8-sulfobenzo[e]indol-3-yl]propane-1-sulfonate
• SMILES: CCCC1(C)/C(=C\C=C\C2=[N+](CCCCCC(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)N(CCCS(=O)(=O)[O-])c2ccc3ccc(S(=O)(=O)O)cc3c21
• InChI: InChI=1S/C42H48N2O14S4/c1-5-20-42(4)37(44(22-10-23-59(47,48)49)34-18-15-27-14-16-28(60(50,51)52)24-31(27)40(34)42)12-9-11-36-41(2,3)39-32-25-29(61(53,54)55)26-35(62(56,57)58)30(32)17-19-33(39)43(36)21-8-6-7-13-38(45)46/h9,11-12,14-19,24-26H,5-8,10,13,20-23H2,1-4H3,(H4-,45,46,47,48,49,50,51,52,53,54,55,56,57,58)
• InChIKey: DSXWOIISJXWFBH-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 263.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.11
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(E)-3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-propyl-8-sulfobenzo[e]indol-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[(2E)-2-[(E)-3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-propyl-8-sulfobenzo[e]indol-3-yl]propane-1-sulfonate (CID 171764910) is 3-[(2E)-2-[(E)-3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-propyl-8-sulfobenzo[e]indol-3-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[(2E)-2-[(E)-3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-propyl-8-sulfobenzo[e]indol-3-yl]propane-1-sulfonate?

The canonical SMILES for 3-[(2E)-2-[(E)-3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-propyl-8-sulfobenzo[e]indol-3-yl]propane-1-sulfonate is CCCC1(C)/C(=C\C=C\C2=[N+](CCCCCC(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)N(CCCS(=O)(=O)[O-])c2ccc3ccc(S(=O)(=O)O)cc3c21.

What is the InChIKey of 3-[(2E)-2-[(E)-3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-propyl-8-sulfobenzo[e]indol-3-yl]propane-1-sulfonate?

The InChIKey is DSXWOIISJXWFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N2O14S4/c1-5-20-42(4)37(44(22-10-23-59(47,48)49)34-18-15-27-14-16-28(60(50,51)52)24-31(27)40(34)42)12-9-11-36-41(2,3)39-32-25-29(61(53,54)55)26-35(62(56,57)58)30(32)17-19-33(39)43(36)21-8-6-7-13-38(45)46/h9,11-12,14-19,24-26H,5-8,10,13,20-23H2,1-4H3,(H4-,45,46,47,48,49,50,51,52,53,54,55,56,57,58).

What are the key properties of 3-[(2E)-2-[(E)-3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-propyl-8-sulfobenzo[e]indol-3-yl]propane-1-sulfonate?

3-[(2E)-2-[(E)-3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-propyl-8-sulfobenzo[e]indol-3-yl]propane-1-sulfonate has a molecular weight of 933.11 g/mol, XLogP of 6.71, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[(E)-3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-propyl-8-sulfobenzo[e]indol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 171764910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).